[Wien] EFG and MM
Muhammad Sajjad
sajjadpu at gmail.com
Thu Jul 2 12:49:25 CEST 2015
Dear Tran
I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
EFG that is 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged
after 25 cycles and for each atom 25 values of EFG printed. Am I right?
M. Sajjad
On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad <sajjadpu at gmail.com> wrote:
> Dear Tran
> Many thanks for your prompt reply. I have completely understood how to
> compute MM.
>
> About EFG:
> I guess we can not write total EFG for the whole system, I mean only one
> value of EFG ? Am I right, as it is a related to every nucleus behavior
> against external EF?
> I used the functional WCGGA. How can we select the EFG value for each
> nucleus if it is repeating as in my case like
>
> :EFG001:Co1 EFG = 11.74814 *10**21 V / m**2
> :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2
> :EFG002:Co2 EFG = 11.74791 *10**21 V / m**2
> :EFG002:Co2 EFG = 11.74777 *10**21 V / m**2
> :EFG003:Ba1 EFG = -15.19830 *10**21 V / m**2
> :EFG003:Ba1 EFG = -15.19828 *10**21 V / m**2
>
> Why are the values of EFG for Ba negative? I have run calculation for EFG
> of In using LDA and the out put is again repeating as
>
> :EFG001: EFG = -0.00432 *10**21 V / m**2
> :EFG001: EFG = 0.13141 *10**21 V / m**2
> :EFG001: EFG = 0.47071 *10**21 V / m**2
> :EFG001: EFG = 2.66825 *10**21 V / m**2
> :EFG001: EFG = 3.74518 *10**21 V / m**2
> :EFG001: EFG = 3.75462 *10**21 V / m**2
> :EFG001: EFG = 3.73242 *10**21 V / m**2
>
> True Regards
>
>
>
> On Wed, Jul 1, 2015 at 3:52 PM, <tran at theochem.tuwien.ac.at> wrote:
>
>> Hi,
>>
>> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
>> with index 1, 2, etc. as listed in case.struct (the integer next to
>> "ATOM").
>> I can see that the EFG is printed twice for each atom, which is
>> the case when lapw0 is run twice per iterations like for hybrid
>> functionals. Maybe you are running hybrid functionals?
>>
>> :MMIn is the spin magnetic moment inside the sphere surrounding nucleus
>> with index n. :MMTOT is equal to
>>
>> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>>
>> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>>
>> F. Tran
>>
>>
>> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>>
>> Dear Users
>>> I am supposed to compute Electric field gradient and Magnetic moment
>>> for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2
>>> both definitely >
>>> 1. SO their nuclear quadrupole will interact with EFG. I run the
>>> calculations as suggest in UG for In. After using the command grep :EFG
>>> *.scf I got many values
>>> (given below). It is confusing which value should be selected and for
>>> which atom Ba or Co.
>>>
>>> :EFG001: EFG = 11.74814 *10**21 V /
>>> m**2
>>> :EFG001: EFG = 11.74810 *10**21 V /
>>> m**2
>>> :EFG002: EFG = 11.74791 *10**21 V /
>>> m**2
>>> :EFG002: EFG = 11.74777 *10**21 V /
>>> m**2
>>> :EFG003: EFG = -15.19830 *10**21 V /
>>> m**2
>>> :EFG003: EFG = -15.19828 *10**21 V /
>>> m**2
>>> :EFG004: EFG = 7.27133 *10**21 V /
>>> m**2
>>> :EFG004: EFG = 7.27130 *10**21 V /
>>> m**2
>>> :EFG005: EFG = 9.02430 *10**21 V /
>>> m**2
>>> :EFG005: EFG = 9.02430 *10**21 V /
>>> m**2
>>> :EFG006: EFG = 9.76192 *10**21 V /
>>> m**2
>>> :EFG006: EFG = 9.76192 *10**21 V /
>>> m**2
>>> :EFG007: EFG = 9.37876 *10**21 V /
>>> m**2
>>> :EFG007: EFG = 9.37872 *10**21 V /
>>> m**2
>>> :EFG008: EFG = 9.37871 *10**21 V /
>>> m**2
>>> :EFG008: EFG = 9.37872 *10**21 V /
>>> m**2
>>>
>>> Also, am I right that the total local magnetic moment for Co and O will
>>> be simply obtained by adding for each site like for Co it comes to be 2.43
>>> + 2.43 = 4.68
>>> and similarly for O?
>>>
>>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707
>>>
>>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639
>>>
>>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640
>>>
>>> :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014
>>>
>>> :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276
>>>
>>> :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897
>>>
>>> :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898
>>>
>>> :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.00006
>>>
>>>
>>> --
>>> Kind Regards
>>> Muhammad Sajjad
>>> Post Doctoral Fellow
>>> KAUST, KSA.
>>>
>>>
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>>
>
>
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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